2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid

C19H16N4O4S — CID 136938911

IUPAC2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccccc2OCC(=O)O)C(=O)N1
InChIInChI=1S/C19H16N4O4S/c1-28-19-21-18(26)16-11-6-2-4-8-13(11)20-17(23(16)22-19)12-7-3-5-9-14(12)27-10-15(24)25/h2-9,17H,10H2,1H3,(H,24,25)(H,21,22,26)
InChIKeyKSVHZCATKSNUPU-UHFFFAOYSA-N
MW396.43 g/mol
LogP0.66
Rot. Bonds4

About 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid

2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid (PubChem CID 136938911) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
PubChem CID136938911
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccccc2OCC(=O)O)C(=O)N1
InChIInChI=1S/C19H16N4O4S/c1-28-19-21-18(26)16-11-6-2-4-8-13(11)20-17(23(16)22-19)12-7-3-5-9-14(12)27-10-15(24)25/h2-9,17H,10H2,1H3,(H,24,25)(H,21,22,26)
InChIKeyKSVHZCATKSNUPU-UHFFFAOYSA-N
XLogP0.66
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid (CID 136938911) is 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid is CSC1=NN2C(=c3ccccc3=NC2c2ccccc2OCC(=O)O)C(=O)N1.
What is the InChIKey of 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The InChIKey is KSVHZCATKSNUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-28-19-21-18(26)16-11-6-2-4-8-13(11)20-17(23(16)22-19)12-7-3-5-9-14(12)27-10-15(24)25/h2-9,17H,10H2,1H3,(H,24,25)(H,21,22,26).
What are the key properties of 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid has a molecular weight of 396.43 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 136938911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).